MMsINC Database Search


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MMsINC code: MMs02193851

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C\1/c2c(N(CCC)C/1=O)cccc2

InChI:

InChI=1/C20H21N3O4/c1-4-11-23-15-8-6-5-7-14(15)18(20(23)25)21-22-19(24)13-9-10-16(26-2)17(12-13)27-3/h5-10,12H,4,11H2,1-3H3,(H,22,24)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.224 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.71163	SlogP: 2.5945	Reactive groups: 0

Topological Properties
Globularity: 0.0147267	Sterimol/B1: 2.17241	Sterimol/B2: 2.46119	Sterimol/B3: 3.29215
Sterimol/B4: 9.62604	Sterimol/L: 17.4878

Surface and Volume Properties
Accessible surface: 653.916	Positive charged surface: 444.914	Negative charged surface: 209.002	Volume: 348.5
Hydrophobic surface: 521.459	Hydrophilic surface: 132.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.